8-[(3-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 434343
• 分子式: C25H30ClN3O4
• 平均质量: 471.9764
• 单一同位素质量: 471.19248414
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Cl)ccc1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)Cl)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H30ClN3O4/c1-32-14-13-29-24(31)28(18-20-6-4-8-22(16-20)33-2)23(30)25(29)9-11-27(12-10-25)17-19-5-3-7-21(26)15-19/h3-8,15-16H,9-14,17-18H2,1-2H3
• InChIKey: FKIBUGQHSYMPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-chlorobenzyl)-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60751927
• LogD (pH = 7.4): 2.3744168
• Log P: 3.100429
• 摩尔折射率: 127.8671 cm^3
• 极化性: 49.593555 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.68
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6